Information card for entry 4078456

Structure parameters

• Formula: C22 H31 Ir N2 O7
• Calculated formula: C22 H31 Ir N2 O7
• SMILES: [Ir]12([N]3=C(OCC3(C)C)c3c2c(c(cc3C)C)C2=[N]1C(CO2)(C)C)(OC(=O)C)(OC(=O)C)[OH2]
• Title of publication: Intermolecular C‒H Bond Activation of Alkanes and Arenes by NCN Pincer Iridium(III) Acetate Complexes Containing Bis(oxazolinyl)phenyl Ligands
• Authors of publication: Ito, Jun-ichi; Kaneda, Tomoko; Nishiyama, Hisao
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4442
• a: 10.1595 ± 0.0004 Å
• b: 13.896 ± 0.0006 Å
• c: 17.6339 ± 0.0007 Å
• α: 70.633 ± 0.001°
• β: 84.29 ± 0.001°
• γ: 84.716 ± 0.001°
• Cell volume: 2332.33 ± 0.17 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No